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PUBCHEM-ZINC05963410

 MMsINC code: MMs03463796
Type: Neutral
Formula: C18H24INO2
SMILES:   Ic1cc(ccc1C(C)C)C1CC2NC(CC2)C1C(OC)=O
InChI:   InChI=1/C18H24INO2/c1-10(2)13-6-4-11(8-15(13)19)14-9-12-5-7-16(20-12)17(14)18(21)22-3/h4,6,8,10,12,14,16-17,20H,5,7,9H2,1-3H3/t12-,14-,16+,17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=342.683 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.299 g/mol  logS: -4.31148  SlogP: 3.8117  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113616  Sterimol/B1: 3.00018  Sterimol/B2: 4.24317  Sterimol/B3: 4.67429
  Sterimol/B4: 6.00738  Sterimol/L: 15.7042 
 
 Surface and Volume Properties
  Accessible surface: 540.109  Positive charged surface: 348.276  Negative charged surface: 191.833  Volume: 317.75
  Hydrophobic surface: 454.098  Hydrophilic surface: 86.011
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03463797
PUBCHEM-ZINC05963410